DrugRep

DrugRep performs automated virtual screening to identify candidate drugs for repurposing by combining receptor-based cavity detection and batch docking with AutoDock Vina and ligand-based similarity assessment using seven tools including LigMate and FitDock.

Key Features:

• Automated Workflow: Parameter-free automation of molecular 3D structure construction, binding pocket prediction, docking, similarity comparison, and binding affinity screening without manual parameter tuning.
• Receptor-Based Screening: Novel cavity detection for binding pocket identification followed by batch docking using AutoDock Vina.
• Ligand-Based Screening: Ligand similarity assessment using seven established similarity measuring tools, including LigMate and FitDock.
• Binding Affinity Screening: Computational assessment of interaction strengths to prioritize repurposing candidates.

Scientific Applications:

• Drug Repurposing: Identification and prioritization of existing drugs for new therapeutic targets through combined receptor- and ligand-based virtual screening.
• Drug–Target Interaction Exploration: Evaluation of potential binding pockets and predicted affinities to explore candidate drug–protein interactions.

Methodology:

Automated molecular 3D structure construction; binding pocket/cavity prediction; batch docking with AutoDock Vina; similarity comparison using seven tools including LigMate and FitDock; and binding affinity screening.